(2S,3R)-2-(4-methylphenyl)oxolane-3-carbonitrile

C12H13NO — CID 102375456

IUPAC(2S,3R)-2-(4-methylphenyl)oxolane-3-carbonitrile
SMILESCc1ccc([C@H]2OCC[C@@H]2C#N)cc1
InChIInChI=1S/C12H13NO/c1-9-2-4-10(5-3-9)12-11(8-13)6-7-14-12/h2-5,11-12H,6-7H2,1H3/t11-,12-/m1/s1
InChIKeyFVCKRICSVVBWBS-VXGBXAGGSA-N
MW187.24 g/mol
LogP2.60
Rot. Bonds1

About (2S,3R)-2-(4-methylphenyl)oxolane-3-carbonitrile

(2S,3R)-2-(4-methylphenyl)oxolane-3-carbonitrile (PubChem CID 102375456) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is (2S,3R)-2-(4-methylphenyl)oxolane-3-carbonitrile.

Molecular Properties

Compound Name(2S,3R)-2-(4-methylphenyl)oxolane-3-carbonitrile
PubChem CID102375456
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name(2S,3R)-2-(4-methylphenyl)oxolane-3-carbonitrile
SMILESCc1ccc([C@H]2OCC[C@@H]2C#N)cc1
InChIInChI=1S/C12H13NO/c1-9-2-4-10(5-3-9)12-11(8-13)6-7-14-12/h2-5,11-12H,6-7H2,1H3/t11-,12-/m1/s1
InChIKeyFVCKRICSVVBWBS-VXGBXAGGSA-N
XLogP2.60
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(4-methylphenyl)oxolane-3-carbonitrile?
The IUPAC name of (2S,3R)-2-(4-methylphenyl)oxolane-3-carbonitrile (CID 102375456) is (2S,3R)-2-(4-methylphenyl)oxolane-3-carbonitrile.
What is the SMILES notation for (2S,3R)-2-(4-methylphenyl)oxolane-3-carbonitrile?
The canonical SMILES for (2S,3R)-2-(4-methylphenyl)oxolane-3-carbonitrile is Cc1ccc([C@H]2OCC[C@@H]2C#N)cc1.
What is the InChIKey of (2S,3R)-2-(4-methylphenyl)oxolane-3-carbonitrile?
The InChIKey is FVCKRICSVVBWBS-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H13NO/c1-9-2-4-10(5-3-9)12-11(8-13)6-7-14-12/h2-5,11-12H,6-7H2,1H3/t11-,12-/m1/s1.
What are the key properties of (2S,3R)-2-(4-methylphenyl)oxolane-3-carbonitrile?
(2S,3R)-2-(4-methylphenyl)oxolane-3-carbonitrile has a molecular weight of 187.24 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(4-methylphenyl)oxolane-3-carbonitrile is sourced from PubChem (CID 102375456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).